2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate

C14H15N3O5 — CID 51194386

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H15N3O5/c1-10-15-9-13(17(19)20)16(10)7-8-22-14(18)11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyCOYLABHWUJCQIQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.97
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate (PubChem CID 51194386) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
PubChem CID51194386
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H15N3O5/c1-10-15-9-13(17(19)20)16(10)7-8-22-14(18)11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyCOYLABHWUJCQIQ-UHFFFAOYSA-N
XLogP1.97
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55377214
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate (CID 51194386) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate?
The InChIKey is COYLABHWUJCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-10-15-9-13(17(19)20)16(10)7-8-22-14(18)11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate has a molecular weight of 305.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate is sourced from PubChem (CID 51194386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).